3. 结构
3.1 二维结构
3.2 三维结构
-1
-2
-3
60 65 0 1 0 0 0 0 0999 V2000
-0.6446 -0.6079 0.9746 O 0 0 0 0 0 0 0 0 0 0 0 0
0.9961 -0.7794 -0.7322 O 0 0 0 0 0 0 0 0 0 0 0 0
-5.5168 0.7450 -0.0435 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6949 0.9565 1.0536 O 0 0 0 0 0 0 0 0 0 0 0 0
3.6961 -2.2515 -0.5474 O 0 0 0 0 0 0 0 0 0 0 0 0
5.9040 1.5948 1.0118 O 0 0 0 0 0 0 0 0 0 0 0 0
-2.7234 1.0697 -0.8186 N 0 0 1 0 0 0 0 0 0 0 0 0
-2.6206 -0.3188 -0.2721 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5049 -0.9286 -1.1294 C 0 0 2 0 0 0 0 0 0 0 0 0
-0.3046 -0.3201 -0.4067 C 0 0 1 0 0 0 0 0 0 0 0 0
-0.2501 1.2014 -0.6012 C 0 0 1 0 0 0 0 0 0 0 0 0
-1.5971 1.7922 -0.1360 C 0 0 2 0 0 0 0 0 0 0 0 0
-2.0018 -0.1423 1.1227 C 0 0 2 0 0 0 0 0 0 0 0 0
-1.9151 1.3716 1.3002 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.7788 -0.3761 -2.5211 C 0 0 0 0 0 0 0 0 0 0 0 0
-2.5521 0.9280 -2.2771 C 0 0 0 0 0 0 0 0 0 0 0 0
1.0611 1.4941 0.1061 C 0 0 1 0 0 0 0 0 0 0 0 0
-3.9469 -1.0570 -0.2828 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9107 0.3114 -0.4231 C 0 0 1 0 0 0 0 0 0 0 0 0
-4.9934 -0.3987 0.6269 C 0 0 2 0 0 0 0 0 0 0 0 0
1.6457 2.8581 -0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0
2.9457 -0.1741 0.5770 C 0 0 1 0 0 0 0 0 0 0 0 0
-6.1284 -1.3771 0.9510 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9940 -1.0318 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0
5.2074 -0.4934 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0
-7.2083 -0.7598 1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0
5.0195 0.7967 0.7524 C 0 0 0 0 0 0 0 0 0 0 0 0
6.5240 -1.0000 -0.3705 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0878 -3.1028 0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0
-1.4734 -2.0230 -1.1083 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.0889 1.4521 -1.6589 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.6556 2.8747 -0.2797 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4735 -0.6628 1.9586 H 0 0 0 0 0 0 0 0 0 0 0 0
-1.1353 1.6721 2.0057 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.8714 1.7909 1.6352 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.4109 -1.0741 -3.0825 H 0 0 0 0 0 0 0 0 0 0 0 0
-0.8607 -0.2193 -3.0957 H 0 0 0 0 0 0 0 0 0 0 0 0
-2.0683 1.7991 -2.7326 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.5423 0.8513 -2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9445 1.4168 1.1936 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.3363 -1.1376 -1.3054 H 0 0 0 0 0 0 0 0 0 0 0 0
-3.7630 -2.0821 0.0645 H 0 0 0 0 0 0 0 0 0 0 0 0
2.3885 0.5954 -1.3703 H 0 0 0 0 0 0 0 0 0 0 0 0
-4.5642 -0.0543 1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0
1.8371 2.9673 -1.2916 H 0 0 0 0 0 0 0 0 0 0 0 0
2.5859 3.0368 0.3086 H 0 0 0 0 0 0 0 0 0 0 0 0
0.9491 3.6501 0.0762 H 0 0 0 0 0 0 0 0 0 0 0 0
2.4734 -0.6510 1.4428 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.6018 -1.7162 0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.7228 -2.2620 1.4550 H 0 0 0 0 0 0 0 0 0 0 0 0
-5.9563 0.4421 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0
-6.7866 -0.4051 2.7756 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.6941 0.0844 1.3307 H 0 0 0 0 0 0 0 0 0 0 0 0
-7.9784 -1.5031 2.0589 H 0 0 0 0 0 0 0 0 0 0 0 0
7.2058 -1.0920 0.4807 H 0 0 0 0 0 0 0 0 0 0 0 0
6.4399 -1.9845 -0.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
6.9711 -0.3163 -1.0988 H 0 0 0 0 0 0 0 0 0 0 0 0
3.0627 -4.1139 -0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0
2.0548 -2.8060 0.6163 H 0 0 0 0 0 0 0 0 0 0 0 0
3.6658 -3.1402 1.3425 H 0 0 0 0 0 0 0 0 0 0 0 0
1 10 1 0 0 0 0
1 13 1 0 0 0 0
2 10 1 0 0 0 0
2 19 1 0 0 0 0
3 20 1 0 0 0 0
3 51 1 0 0 0 0
4 22 1 0 0 0 0
4 27 1 0 0 0 0
5 24 1 0 0 0 0
5 29 1 0 0 0 0
6 27 2 0 0 0 0
7 8 1 0 0 0 0
7 12 1 0 0 0 0
7 16 1 0 0 0 0
8 9 1 0 0 0 0
8 13 1 0 0 0 0
8 18 1 0 0 0 0
9 10 1 0 0 0 0
9 15 1 0 0 0 0
9 30 1 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
11 17 1 0 0 0 0
11 31 1 0 0 0 0
12 14 1 0 0 0 0
12 32 1 0 0 0 0
13 14 1 0 0 0 0
13 33 1 0 0 0 0
14 34 1 0 0 0 0
14 35 1 0 0 0 0
15 16 1 0 0 0 0
15 36 1 0 0 0 0
15 37 1 0 0 0 0
16 38 1 0 0 0 0
16 39 1 0 0 0 0
17 19 1 0 0 0 0
17 21 1 0 0 0 0
17 40 1 0 0 0 0
18 20 1 0 0 0 0
18 41 1 0 0 0 0
18 42 1 0 0 0 0
19 22 1 0 0 0 0
19 43 1 0 0 0 0
20 23 1 0 0 0 0
20 44 1 0 0 0 0
21 45 1 0 0 0 0
21 46 1 0 0 0 0
21 47 1 0 0 0 0
22 24 1 0 0 0 0
22 48 1 0 0 0 0
23 26 1 0 0 0 0
23 49 1 0 0 0 0
23 50 1 0 0 0 0
24 25 2 0 0 0 0
25 27 1 0 0 0 0
25 28 1 0 0 0 0
26 52 1 0 0 0 0
26 53 1 0 0 0 0
26 54 1 0 0 0 0
28 55 1 0 0 0 0
28 56 1 0 0 0 0
28 57 1 0 0 0 0
29 58 1 0 0 0 0
29 59 1 0 0 0 0
29 60 1 0 0 0 0
4. 国际命名与标识
4.1 IUPAC Name
(2S)-2-[(1S,3S,4S,5R,6S,8S,9S,13R)-9-[(2S)-2-hydroxybutyl]-4-methyl-2,14-dioxa-10-azapentacyclo[6.5.1.01,5.06,10.09,13]tetradecan-3-yl]-3-methoxy-4-methyl-2H-furan-5-one
4.2 InChl
InChI=1S/C22H31NO6/c1-5-12(24)9-21-14-6-7-23(21)13-8-15(21)28-22(14)16(13)10(2)18(29-22)19-17(26-4)11(3)20(25)27-19/h10,12-16,18-19,24H,5-9H2,1-4H3/t10-,12-,13-,14+,15-,16+,18-,19+,21-,22+/m0/s1
4.3 InChlKey
LZIYZPJJVMGBPX-RTUAJTOESA-N
4.4 Canonical SMILES
CC[C@@H](C[C@@]12[C@H]3CCN1[C@H]4C[C@@H]2O[C@]35[C@@H]4[C@@H]([C@H](O5)[C@H]6C(=C(C(=O)O6)C)OC)C)O
4.5 lsomeric SMILES
-
4.6 SDF文件
5. 波谱数据
5.1 13C核磁共振谱(13C NMR)
5.2 1H核磁共振谱(1H NMR)
5.3 质谱(MS)
5.4 红外光谱(IR)
5.5 紫外/可见光谱(UV/Vis)
6. 相关药材
7. 相关靶点
8. 相关疾病
